2D CONTOUR: FREE ENERGY SURFACES (xy plane)

FES:most recent

with walker2@90 (running) , walker3 failed@60, walker4@30 (running w/ sander, walker1@60 (walkers0,5,6,7,8 complete@100ns)

FES100

FES90

DIII-IV well sampled, up to the wall restraint boundary

FES80

PLOTTING HILL HEIGHTS

Timeline of Hills Deposited by All Walkers

Checking hill heights of walkers that completed 100ns: #7,8,6,5,0 (in order of which finished first)

Checking hill heights of incomplete walkers: #1,2,3,4 that failed at various timepoints

SAMPLING OF PORE SPACE: X Y Z

z and theta variables transformed to xy coordinates using:

in order to check sampling into each fenestration.

Harmonic restraints placed on:

Complete (100ns) walkers: 0,5,6,7,8

Incomplete walkers: 1,2,3,4

FAILED WALKERS:

Walker Inital Fail Restarts Notes
0 72ns Restarted from 70 COMPLETED to 100ns
1 65ns Restarted from 60 Multiple restarts (tried CPU instead of GPU) - did not get past 1ns
2 43ns Restarted from 40; 60; 70 ..still running
3 27ns Restarted from 20; 60; 60 last fail at 65
4 13ns Restarted from 10; 20; 30 still running v slowly (sander)